SESSION 3: MECHANICAL, THERMAL, AND CHEMICAL STABILITY OF MOFS

High-throughput Computational Design and Discovery of MOFs

Department of Chemical and Biological Engineering, The University of Sheffield, United Kingdom

Keywords: CSD MOF subset, adsorption simulations,operando molecular dynamics, MOF stability

The nature of MOFs has been under intense debate for some years, since, as defined by the IUPAC in the MOF 2012 conference, “a MOF is what looks like a MOF”. This debate has been exacerbated with the emergence of new MOFs with complex structural chemistries – something that continuously increases with advances in synthesis methods. We aimed to answer these challenges by investigating the nature of the question “what is a MOF?” and creating structure search methods within the Cambridge Structural Database (CSD) through a number of “look-for-MOF” criteria to identify and create a curated database of ca. 88,000 MOF materials to date.^[1] The existence of this many structures clearly creates a lot of opportunities, but it also brings the challenge of how does one identify a promising MOF for a particular application among all these structures? Here, we highlight two research projects where computational high-throughput screening has been employed to design and discover MOFs. The first project presents a rare case of computer-aided MOF discovery, in which we complete the full cycle from rapid high-throughput computational screening of MOF materials for oxygen storage, to identification, synthesis and measurement of oxygen adsorption in the top-ranked structure.^[2] In the second project, we employ a multi-level computational approach to delineate key structural features in MOFs that influence their mechanical properties. The results guide MOF researchers to assess and design structures with improved mechanical stability.^[3]

Fig.1. Structure-property relationships for oxygen storage^[2] (left) and mechanical properties^[3] (right)

[1] P. Z. Moghadam, A. Li, S. B. Wiggin, A. Tao, A. G. P. Maloney, P. A. Wood, S. C. Ward, and D. Fairen-Jimenez. Chem. Mater., 29, 2618–2625, 2017
[2] P. Z. Moghadam, T. Islamoglu, S. Goswami, J. Exley, M. Fantham, C. F. Kaminski, R. Q. Snurr, O. K. Farha, and D. Fairen-Jimenez, Nat. Commun., 9, 1-8, 2018
[3] P. Z. Moghadam, S. M. J. Rogge, A. Li, C. Chow, J. Wieme, N. Moharrami, M. Aragones-Anglada, G. Conduit, D. A. Gomez-Gualdron, V. Van Speybroeck, D. Fairen-Jimenez, Matter, accepted, 2019